Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | Beamline 23-ID-B, APS |
| Wavelength (Å) | 1.03321 |
| Temperature (K) | 100 |
| Detector | EIGER 16M detector |
| Crystal-to-detector distance (mm) | 364.0 |
| Rotation range per image (°) | 0.55 |
| Total rotation range (°) | 67.1 |
| Exposure time per image (s) | 1.1 |
| Space group | P6122 or P6522 |
| a, b, c (Å) | 73.59, 73.59, 157.66 |
| α, β, γ (°) | 90, 90, 120 |
| Mosaicity (°) | 0.24 |
| Resolution range (Å) | 29.54–2.92 (3.09–2.92) |
| Total No. of reflections | 44201 (6557) |
| No. of unique reflections | 5972 (907) |
| Completeness (%) | 99.2 (96.7) |
| Multiplicity | 7.4 (7.2) |
| 〈I/σ(I)〉 | 20.6 (2.5) |
| R meas | 0.050 (0.610) |
| Overall B factor from Wilson plot (Å2) | 86.24† |
†
As can be seen from Fig. 1 ▸(d), there are ice rings that give a spike in the Wilson plot, leading to a high overall B factor.